BENZAMIDE, N,N'-[[6-(METHYLTHIO)-1,3,5-TRIAZINE-2,4-DIYL]BIS[IMINO(9,10-DIHYDRO-9,10-DIOXO-5,1-ANTHRACENEDIYL)]]BIS-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1072349

Structure

InChI Key PCSLQKFKSMBVDF-UHFFFAOYSA-N
Smiles CSc1nc(Nc2cccc3c2C(=O)c2c(c(NC(=O)c4ccccc4)ccc2)C3=O)nc(Nc2cccc3c2C(=O)c2c(c(NC(=O)c4ccccc4)ccc2)C3=O)n1
InChI
InChI=1S/C46H29N7O6S/c1-60-46-52-44(49-32-22-10-18-28-36(32)40(56)26-16-8-20-30(34(26)38(28)54)47-42(58)24-12-4-2-5-13-24)51-45(53-46)50-33-23-11-19-29-37(33)41(57)27-17-9-21-31(35(27)39(29)55)48-43(59)25-14-6-3-7-15-25/h2-23H,1H3,(H,47,58)(H,48,59)(H2,49,50,51,52,53)

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H29N7O6S1
Molecular Weight 807.19
AlogP 7.75
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 202.65
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 71459-28-4
NORMAN SUSDAT
PubChem 166166
ChemSpider 483.0
CONTENTS